N-[(2-chloropyridin-3-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase ID: 776814
• Molecular Formular: C12H13ClN4O
• Molecular Mass: 264.71082
• Monoisotopic Mass: 264.07778874
• SMILES: c1(cc(ncn1)OC)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C12H13ClN4O/c1-17(7-9-4-3-5-14-12(9)13)10-6-11(18-2)16-8-15-10/h3-6,8H,7H2,1-2H3
• InChIKey: YEUDWLSFCQCYFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloropyridin-3-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine
• IUPAC Traditional name: N-[(2-chloropyridin-3-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine
• Synonyms: N-[(2-chloropyridin-3-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.451533
• LogD (pH = 7.4): 2.5191107
• Log P: 2.5200458
• Molar Refractivity: 72.5629 cm^3
• Polarizability: 26.53439 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -3.36
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4